Mrv0541 02241209052D
24 23 0 0 0 0 999 V2000
-0.8323 -1.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 -1.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -0.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 -0.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 0.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 -0.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 1.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 1.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 0.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 1.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010733
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C(O)(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)
> <INCHI_KEY>
VFYGIOOMURRJLU-UHFFFAOYSA-N
> <FORMULA>
C12H20N4O8
> <MOLECULAR_WEIGHT>
348.3092
> <EXACT_MASS>
348.128113636
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
32.33362366256948
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid
> <ALOGPS_LOGP>
-1.94
> <JCHEM_LOGP>
-4.480531094568255
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7696491913888686
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0341982426554637
> <JCHEM_PKA_STRONGEST_BASIC>
11.981913600575892
> <JCHEM_POLAR_SURFACE_AREA>
212.12999999999997
> <JCHEM_REFRACTIVITY>
86.56699999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010733
> <GENERIC_NAME>
N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine
$$$$